4-butylcyclohexan-1-one

• ChemBase ID: 288219
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: O=C1CCC(CCCC)CC1
• Canonical SMILES: CCCCC1CCC(=O)CC1
• InChI: InChI=1S/C10H18O/c1-2-3-4-9-5-7-10(11)8-6-9/h9H,2-8H2,1H3
• InChIKey: CKUNTDNDGXPOPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butylcyclohexan-1-one
• IUPAC Traditional name: 4-butylcyclohexan-1-one
• Synonyms: 4-N-Butylcyclohexanone

Database IDs

• CAS Number: 61203-82-5
• PubChem SID: 180673750
• PubChem CID: 543708

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1089194
• LogD (pH = 7.4): 3.1089194
• Log P: 3.1089194
• Molar Refractivity: 46.599 cm^3
• Polarizability: 18.4969 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%